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Science Updates

Webinar on the SMIRNOFF format and learned chemical perception Oct. 10

Posted on 6 Oct 2018 by David L. Mobley

Check out a webinar on the Initiative this Oct. 10 from BioExcel! MolSSI fellow Caitlin Bannan will talk about the Initiative’s overall goals and her work on learned chemical perception. Register through BioExcel, or if you can’t make it, video should be available afterwards.

Bannan’s Abstract: The Open Force Field Initiative is developing a machinery to automatically parameterize molecular mechanics force fields. An important part of this process will be automating chemical perception — the way force field parameters are assigned to a molecule based on chemical environment. We created the SMIRKS Native Open Force Field (SMIRNOFF) format which allows for changes to easily be made in both the chemical perception and quantitative parameter space. In this presentation, I will share the motivation and success of the SMIRNOFF format, as well as my work on ChemPer, an open source tool for automatically creating SMIRKS patterns from molecular fragments.